SML3157
X77
≥95% (HPLC)
别名:
(αR)-N-Cyclohexyl-α-[[4-(1,1-dimethylethyl)phenyl](1H-imidazol-5-ylcarbonyl)amino]-3-pyridineacetamide
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选择尺寸
关于此项目
经验公式（希尔记法）:
C27H33N5O2
化学文摘社编号:
分子量:
459.58
UNSPSC Code:
12352200
NACRES:
NA.77
MDL number:
InChI
1S/C27H33N5O2/c1-27(2,3)20-11-13-22(14-12-20)32(26(34)23-17-29-18-30-23)24(19-8-7-15-28-16-19)25(33)31-21-9-5-4-6-10-21/h7-8,11-18,21,24H,4-6,9-10H2,1-3H3,(H,29,30)(H,31,33)/t24-/m1/s1
InChI key
MUNFBYOTGGMQOS-XMMPIXPASA-N
SMILES string
O=C([C@H](N(C(C1=CN=CN1)=O)C2=CC=C(C(C)(C)C)C=C2)C3=CN=CC=C3)NC4CCCCC4
assay
≥95% (HPLC)
form
powder
color
white to beige
solubility
DMSO: 2 mg/mL, clear
storage temp.
2-8°C
Quality Level
Biochem/physiol Actions
High affinity non-covalent inhibitor of the SARS-CoV-2 main protease (SARS-CoV-2 Mpro); reference standard in number of docking and x-ray studies
X77 is considered as a reference standard in number of docking and x-ray studies. X77 is a high affinity non-covalent inhibitor of the SARS-CoV-2 main protease (SARS-CoV-2 Mpro). Its calculated dissociation constant (Kd) is 0.057 μM. X77 is an analog of ML188 a selective non-covalent SARS-CoV 3CLpro inhibitor (IC50 = 1.5 μM).
存储类别
11 - Combustible Solids
wgk
WGK 3
flash_point_f
Not applicable
flash_point_c
Not applicable
法规信息
新产品
此项目有
Helen M Deeks et al.
Journal of chemical information and modeling, 60(12), 5803-5814 (2020-11-12)
The main protease (Mpro) of the SARS-CoV-2 virus is one focus of drug development efforts for COVID-19. Here, we show that interactive molecular dynamics in virtual reality (iMD-VR) is a useful and effective tool for creating Mpro complexes. We make
Kushagra Dubey et al.
Biomedical journal, 43(4), 363-367 (2020-05-20)
The present study demonstrates the potential of flavanoid narcissoside against the novel corona virus (COVID-19) complications using molecular docking studies. The computation molecular docking screening was performed using Molegro Virtual Docker software (MVD) with grid resolution of 30 Å. Protein of
Alexander M Andrianov et al.
Journal of biomolecular structure & dynamics, 39(15), 5779-5791 (2020-07-15)
A computational approach to in silico drug discovery was carried out to identify small drug-like compounds able to show structural and functional mimicry of the high affinity ligand X77, potent non-covalent inhibitor of SARS-COV-2 main protease (MPro). In doing so
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